Abstract Second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potentials for Cu-M (M = Co, Mo) binary systems have been developed. The Cu-M potentials can be extended to Pt-Cu-M ternary 2NN MEAM potentials being combined with already existing Pt-M potentials and can be utilized for atomistic simulations to design inexpensive and efficient platinum alloy catalysts. The potentials reproduce fundamental material properties such as structural and thermodynamic properties of compound and solution phases in reasonable agreement with experimental data. Herein, the validity of the developed potentials for atomistic simulation is ascertained.

中文翻译：

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Cu-M (M = Co, Mo)二元系统的第二近邻修正嵌入原子法原子间势

摘要 已经开发了用于 Cu-M (M = Co, Mo) 二元系统的第二最近邻修正嵌入原子方法 (2NN MEAM) 原子间势。Cu-M 电位可以扩展到 Pt-Cu-M 三元 2NN MEAM 电位与现有的 Pt-M 电位相结合，并可用于原子模拟以设计廉价且高效的铂合金催化剂。电位再现了基本的材料特性，例如化合物相和溶液相的结构和热力学特性，与实验数据合理一致。在此，确定了用于原子模拟的开发势的有效性。